Vibrational Frequencies calculated at QCISD/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
|
A' |
3249 |
3100 |
0.88 |
|
|
|
|
A' |
627 |
599 |
7.10 |
|
|
|
|
A' |
441 |
421 |
26.97 |
|
|
|
|
A' |
189 |
180 |
0.13 |
|
|
|
|
A" |
1229 |
1173 |
65.19 |
|
|
|
|
A" |
794 |
758 |
104.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3264.8 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3115.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.